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MMsINC code: MMs01085852

Type: Ionized
Formula: C₁₅H₇O₄-

SMILES:

O=C1c2c(cccc2C(=O)[O-])C(=O)c2c1cccc2

InChI:

InChI=1/C15H8O4/c16-13-8-4-1-2-5-9(8)14(17)12-10(13)6-3-7-11(12)15(18)19/h1-7H,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6066 kcal/mol

Physical Properties
Molecular Weight: 251.217 g/mol	logS: -4.11485	SlogP: 0.8255	Reactive groups: 0

Topological Properties
Globularity: 0.0135638	Sterimol/B1: 2.62008	Sterimol/B2: 2.97223	Sterimol/B3: 4.18855
Sterimol/B4: 5.05338	Sterimol/L: 12.4775

Surface and Volume Properties
Accessible surface: 419.442	Positive charged surface: 184.088	Negative charged surface: 235.355	Volume: 218.625
Hydrophobic surface: 275.32	Hydrophilic surface: 144.122

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs01085851
CHEMSTAR-ZINC03884565